{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea

• ChemBase编号: 4898
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1ccc2c(c1)cc([nH]2)c1cccc(c1O)c1cccc(c1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1cccc(c1)c1cccc(c1O)c1cc2c([nH]1)ccnc2
• InChI: InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
• InChIKey: SRPOHNDQBDHONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea
• IUPAC传统名: [3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methylurea
• 别名: [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA

登记号

• PubChem SID: 99443718; 160968330
• PubChem CID: 15942655

理论计算性质

JChem

• Acid pKa: 9.416052
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.397595
• LogD (pH = 7.4): 1.7039783
• Log P: 2.163563
• 摩尔折射率: 103.7123 cm^3
• 极化性: 43.26976 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.69
• LOG S: -4.81
• 溶解度: 5.60e-03 g/l

详细说明

DrugBank - DB07247

Drug information: experimental